piperalin_CONF152_gas

Title:	piperalin_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435247
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H21Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
piperalin_CONF152_gas
Cl	3.752204	0.447280	2.245009
Cl	5.627965	-0.841078	0.076305
O	-0.887754	-1.536846	1.064091
O	-0.710439	-2.806819	-0.772822
N	-3.680746	1.567303	-0.233212
C	-3.681422	1.447611	-1.689529
C	-4.806365	2.309992	-2.265482
C	-3.539513	2.933542	0.234374
C	-4.709119	3.763137	-1.820696
C	-4.649119	3.825028	-0.301356
C	-2.767400	0.675729	0.451248
C	-2.334515	1.741108	-2.362023
C	-3.057303	-0.797465	0.187408
C	-2.305448	-1.727197	1.121873
C	-0.217023	-2.103721	0.067640
C	1.231965	-1.771018	0.109424
C	1.765074	-0.912275	1.062721
C	2.066475	-2.337417	-0.848392
C	3.118600	-0.620953	1.058747
C	3.417179	-2.050044	-0.851153
C	3.949955	-1.190348	0.099264
H	-3.938481	0.411147	-1.925466
H	-5.761978	1.898038	-1.929309
H	-4.795578	2.235295	-3.355553
H	-2.559624	3.372127	-0.023515
H	-3.584316	2.921497	1.326638
H	-5.562628	4.331482	-2.196553
H	-3.817986	4.233865	-2.247142
H	-4.489913	4.849375	0.042865
H	-5.603173	3.490900	0.115950
H	-1.711216	0.895460	0.226812
H	-2.884543	0.859908	1.524536
H	-1.980731	2.755919	-2.176984
H	-1.553714	1.058210	-2.023809
H	-2.418352	1.617158	-3.442495
H	-4.125728	-0.975608	0.338764
H	-2.839481	-1.075243	-0.845464
H	-2.553382	-2.768751	0.910013
H	-2.564537	-1.520949	2.160971
H	1.135250	-0.461095	1.815499
H	1.653818	-3.004602	-1.592198
H	4.069477	-2.488870	-1.593026

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.717496
Cl2	C21	1.714128
O3	C15	1.328210
O3	C14	1.431583
O4	C15	1.201741
N5	C6	1.461228
N5	C11	1.448306
N5	C8	1.450928
C6	H22	1.093619
C6	C7	1.530006
C6	C12	1.533802
C7	H24	1.092681
C7	C9	1.522801
C7	H23	1.093579
C8	H25	1.104104
C8	H26	1.093249
C8	C10	1.520848
C9	H28	1.094330
C9	C10	1.521783
C9	H27	1.092137
C10	H29	1.092301
C10	H30	1.093620
C11	C13	1.524453
C11	H32	1.095259
C11	H31	1.101897
C12	H33	1.090525
C12	H35	1.090785
C12	H34	1.091049
C13	H36	1.093698
C13	H37	1.091527
C13	C14	1.517535
C14	H38	1.091417
C14	H39	1.090592
C15	C16	1.487281
C16	C17	1.389396
C16	C18	1.390908
C17	C19	1.384528
C17	H40	1.080239
C18	C20	1.380939
C18	H41	1.081050
C19	C21	1.391391
C20	H42	1.080942
C20	C21	1.387883

Total SCF energy

	Value	Units
Total Energy	-1748.06827338	Eh
Nuclear Repulsion	1912.83362125	Eh
Electronic Energy	-3660.90189463	Eh
One Electron Energy	-6197.48232163	Eh
Two Electron Energy	2536.58042700	Eh
Potential Energy	-3491.11334495	Eh
Kinetic Energy	1743.04507156	Eh
Virial Ratio	2.00288185
Dispersion correction	-0.019776071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.10178	64.58404	-0.51774
y	21.73064	-21.53968	0.19095
z	-17.06447	17.09371	0.02925
μ [Debye]			1.40461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06827338	Eh
Final Single Point Energy	-1748.08804946
Nuclear Repulsion	1912.83362125	Eh
Dispersion correction	-0.019776071	Eh

Report data

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